CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4816 (1982)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey LOILTCBRRAVDAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.8696

PSA 82.06

MR 88.6758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.26478

PM7_Total_Energy_ev -4429.41937

PM7_Electronic_Energy_ev -37942.00583

PM7_Dipole_Debye 2.85962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 327.47

PM7_COSMO_Volue_cubic_ang 406.52

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 2.9458163989150843

OPENEYE_Name (1~{S},3~{R},7~{Z},9~{R},12~{S},13~{R},15~{R})-13-hydroxy-13-isopropyl-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-diene-4,11-dione

SMILES C1=C2C(=CC3C4C(CC(C1=O)(O2)C)OC(C4(C(=O)O3)C)(C(C)C)O)C

Canonical_SMILES C/C/1=C/[C@H]2OC(=O)[C@]3([C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)O[C@]3(O)C(C)C)C

InChI 1/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3

InChI_3D 1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1

AuxInfo 1/0/N:17,18,14,15,16,2,1,7,19,3,4,8,10,5,9,6,11,12,13,20,21,25,23,22,24/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;s1;;;s2;s8;s7s9;s5s7;s6s9;s12;s3;s11;s12;;;s13s17s18;d5;d6;s4s11;s6s8;s10s13;s13;s1;s2;s7;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-4.4963,.592,0;-3.6203,-5.3222,0;-5.1654,-.5669,0;-2.9543,-.9,0;-3.9053,-1.209,0;-4.8564,-1.518,0;-5.4744,.3841,0;-3.9293,-4.3712,0;-4.2384,-3.4201,0;-1.468,-2.2382,0;-7.0731,-.3277,0;-2.265,-3.8304,0;-6.8538,-4.2699,0;-5.5937,-4.9119,0;-5.9027,-3.9609,0;-3.7531,-.0771,0;-2.6422,-5.5301,0;-5.9744,1.2501,0;-4.2895,-6.0654,0;-4.5474,-2.469,0;-3.2873,-3.1111,0;-.2939,.4045,0;-1.8993,-.1019,0;-4.6899,-.4124,0;-5.6409,-.7214,0;-2.7998,-1.3755,0;-3.7508,-1.6845,0;-5.3319,-1.6725,0;-.9789,-2.3422,0;-1.9571,-2.1343,0;-1.5719,-2.7273,0;-6.8698,-.7844,0;-7.2765,.1291,0;-7.5299,-.531,0;-2.1105,-4.3059,0;-2.4195,-3.3549,0;-1.7895,-3.6759,0;-7.0083,-3.7944,0;-7.3293,-4.4244,0;-6.6993,-4.7454,0;-6.0692,-5.0665,0;-5.1182,-4.7574,0;-5.4392,-5.3875,0;-6.0572,-3.4854,0;-3.1833,-2.622,0;

Duplicates ChEBI4816;ChEBI182918

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4816.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	LOILTCBRRAVDAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.8696
PSA	82.06
MR	88.6758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.26478
PM7_Total_Energy_ev	-4429.41937
PM7_Electronic_Energy_ev	-37942.00583
PM7_Dipole_Debye	2.85962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	327.47
PM7_COSMO_Volue_cubic_ang	406.52
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	2.9458163989150843
OPENEYE_Name	(1~{S},3~{R},7~{Z},9~{R},12~{S},13~{R},15~{R})-13-hydroxy-13-isopropyl-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-diene-4,11-dione
SMILES	C1=C2C(=CC3C4C(CC(C1=O)(O2)C)OC(C4(C(=O)O3)C)(C(C)C)O)C
Canonical_SMILES	C/C/1=C/[C@H]2OC(=O)[C@]3([C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)O[C@]3(O)C(C)C)C
InChI	1/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3
InChI_3D	1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1
AuxInfo	1/0/N:17,18,14,15,16,2,1,7,19,3,4,8,10,5,9,6,11,12,13,20,21,25,23,22,24/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;s1;;;s2;s8;s7s9;s5s7;s6s9;s12;s3;s11;s12;;;s13s17s18;d5;d6;s4s11;s6s8;s10s13;s13;s1;s2;s7;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s25;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-4.4963,.592,0;-3.6203,-5.3222,0;-5.1654,-.5669,0;-2.9543,-.9,0;-3.9053,-1.209,0;-4.8564,-1.518,0;-5.4744,.3841,0;-3.9293,-4.3712,0;-4.2384,-3.4201,0;-1.468,-2.2382,0;-7.0731,-.3277,0;-2.265,-3.8304,0;-6.8538,-4.2699,0;-5.5937,-4.9119,0;-5.9027,-3.9609,0;-3.7531,-.0771,0;-2.6422,-5.5301,0;-5.9744,1.2501,0;-4.2895,-6.0654,0;-4.5474,-2.469,0;-3.2873,-3.1111,0;-.2939,.4045,0;-1.8993,-.1019,0;-4.6899,-.4124,0;-5.6409,-.7214,0;-2.7998,-1.3755,0;-3.7508,-1.6845,0;-5.3319,-1.6725,0;-.9789,-2.3422,0;-1.9571,-2.1343,0;-1.5719,-2.7273,0;-6.8698,-.7844,0;-7.2765,.1291,0;-7.5299,-.531,0;-2.1105,-4.3059,0;-2.4195,-3.3549,0;-1.7895,-3.6759,0;-7.0083,-3.7944,0;-7.3293,-4.4244,0;-6.6993,-4.7454,0;-6.0692,-5.0665,0;-5.1182,-4.7574,0;-5.4392,-5.3875,0;-6.0572,-3.4854,0;-3.1833,-2.622,0;
Duplicates	ChEBI4816;ChEBI182918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4816.sdf